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{
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"structure_string": "Dy4 Si10 Rh6\n1.0\n7.667109 0.000264 2.650977\n-1.398609 7.538465 2.650977\n0.005803 0.006979 5.720199\nDy Si Rh\n4 10 6\ndirect\n0.866369 0.598707 0.762793 Dy\n0.401292 0.133631 0.737209 Dy\n0.133631 0.401292 0.237209 Dy\n0.598707 0.866368 0.262793 Dy\n0.224255 0.775744 0.250001 Si\n0.775745 0.224255 0.750001 Si\n0.489233 0.510766 0.250001 Si\n0.510766 0.489233 0.750001 Si\n0.788476 0.211523 0.250001 Si\n0.265504 0.057845 0.337723 Si\n0.942155 0.734495 0.162279 Si\n0.734495 0.942154 0.662279 Si\n0.057845 0.265504 0.837723 Si\n0.211523 0.788476 0.750001 Si\n0.002118 0.997881 0.750001 Rh\n0.258035 0.538119 0.624517 Rh\n0.461880 0.741964 0.875485 Rh\n0.741964 0.461880 0.375485 Rh\n0.538120 0.258035 0.124517 Rh\n0.997882 0.002118 0.250001 Rh\n",
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{
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"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.290967 0.000005 -0.000013\n-1.645479 2.850052 0.000269\n-0.000148 0.003287 35.212271\nMo W Se S\n2 2 6 2\ndirect\n0.333321 0.666641 0.094282 Mo\n0.666686 0.333371 0.282055 Mo\n0.333316 0.666631 0.470941 W\n0.666677 0.333359 0.655642 W\n0.333214 0.666428 0.329902 Se\n0.666667 0.333347 0.046490 Se\n0.666636 0.333278 0.422766 Se\n0.666631 0.333251 0.142165 Se\n0.666666 0.333324 0.519113 Se\n0.333480 0.666959 0.234159 Se\n0.333321 0.666635 0.699419 S\n0.333380 0.666764 0.611813 S\n",
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{
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"structure_string": "V6 H6 O18\n1.0\n5.137979 0.066769 0.084533\n1.211924 7.754378 -0.660559\n-0.163171 -0.777917 8.371552\nV H O\n6 6 18\ndirect\n0.484866 0.816149 0.441290 V\n0.583309 0.182277 0.998092 V\n0.588024 0.187157 0.607245 V\n0.485591 0.804700 0.045349 V\n0.967081 0.930561 0.259770 V\n0.110108 0.068436 0.785461 V\n0.889845 0.606100 0.624897 H\n-0.021709 0.416539 0.682628 H\n0.832913 0.568690 0.221066 H\n0.202013 0.497271 0.600850 H\n-0.056530 0.363141 0.115853 H\n0.154283 0.462768 0.219352 H\n0.446575 0.258681 0.815945 O\n0.613441 0.648298 0.904020 O\n0.450352 0.341260 0.514110 O\n0.458392 0.337176 0.144744 O\n0.623116 0.669696 0.543363 O\n0.930322 0.916938 0.755281 O\n0.135148 0.088382 0.285528 O\n0.636512 0.730319 0.233153 O\n0.350690 0.012189 0.610695 O\n0.907589 0.233366 0.666277 O\n0.908187 0.222957 0.966413 O\n0.167272 0.775057 0.389502 O\n0.715680 0.986468 0.107821 O\n-0.036108 0.451410 0.218911 O\n0.356137 0.000821 0.933876 O\n0.714657 0.994094 0.435056 O\n0.165722 0.770108 0.090983 O\n0.041074 0.533321 0.674471 O\n",
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{
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"structure_string": "Np6 Se8\n1.0\n7.109834 -0.000000 -2.513706\n-3.554917 6.157297 -2.513706\n0.000000 0.000000 7.541118\nNp Se\n6 8\ndirect\n0.125000 0.750000 0.875000 Np\n0.625000 0.375000 0.249999 Np\n0.375000 0.250000 0.625000 Np\n0.749999 0.875000 0.124999 Np\n0.250000 0.625000 0.375000 Np\n0.874999 0.125000 0.750000 Np\n0.649454 0.649455 0.649454 Se\n-0.000000 0.850546 0.500000 Se\n0.850545 0.500000 -0.000001 Se\n-0.000000 0.350546 0.500000 Se\n0.500000 -0.000000 0.850545 Se\n0.500000 -0.000000 0.350545 Se\n0.350545 0.500000 -0.000000 Se\n0.149454 0.149455 0.149454 Se\n",
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{
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"structure_string": "Zr2 Tl2 Cd2 F14\n1.0\n6.561040 0.028554 -0.000000\n-2.966624 5.852111 -0.000000\n0.000000 -0.000000 8.578411\nZr Tl Cd F\n2 2 2 14\ndirect\n0.192455 0.807545 0.250000 Zr\n0.807545 0.192454 0.750000 Zr\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.807647 0.192352 0.250000 Cd\n0.192353 0.807647 0.750000 Cd\n0.172241 0.474241 0.250000 F\n0.202807 0.797193 0.486461 F\n0.525759 0.827759 0.250000 F\n0.564193 0.845014 0.750000 F\n0.474241 0.172240 0.750000 F\n0.827759 0.525758 0.750000 F\n0.154986 0.435807 0.750000 F\n0.797193 0.202807 0.513539 F\n0.009223 0.990778 0.250000 F\n0.435807 0.154986 0.250000 F\n0.845014 0.564192 0.250000 F\n0.797193 0.202807 0.986461 F\n0.202807 0.797193 0.013539 F\n0.990777 0.009222 0.750000 F\n",
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{
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"structure_string": "K2 Hf2 P2 C2 O14\n1.0\n0.000000 5.295937 -0.395681\n6.594829 0.000000 0.000000\n0.000000 0.600395 -9.496324\nK Hf P C O\n2 2 2 2 14\ndirect\n0.918017 0.628084 0.140667 K\n0.081984 0.128084 0.859332 K\n0.266047 0.230466 0.336675 Hf\n0.733955 0.730466 0.663324 Hf\n0.295892 0.733106 0.435285 P\n0.704109 0.233106 0.564714 P\n0.475859 0.244584 0.076359 C\n0.524142 0.744584 0.923640 C\n0.394436 0.753214 0.814069 O\n0.736625 0.420881 0.656051 O\n0.743877 0.044471 0.653377 O\n0.099486 0.737281 0.570502 O\n0.436693 0.230704 0.518054 O\n0.563309 0.730704 0.481945 O\n0.605565 0.253214 0.185930 O\n0.256124 0.544471 0.346622 O\n0.263376 0.920881 0.343948 O\n0.777854 0.742609 0.880341 O\n0.222147 0.242609 0.119659 O\n0.430542 0.736750 0.050008 O\n0.900516 0.237281 0.429497 O\n0.569458 0.236750 -0.050008 O\n",
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"structure_string": "Sr8 Ir2 O12\n1.0\n6.910883 -0.002784 -0.014434\n-0.014458 6.910868 -0.014434\n-0.002779 -0.002784 6.910898\nSr Ir O\n8 2 12\ndirect\n0.616122 0.883878 0.250001 Sr\n0.250000 0.616123 0.883878 Sr\n0.883877 0.250001 0.616123 Sr\n0.383877 0.116123 0.750001 Sr\n0.750000 0.383878 0.116123 Sr\n0.116122 0.750000 0.383878 Sr\n0.749999 0.750001 0.750001 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500001 0.500001 Ir\n0.000000 0.000000 0.000000 Ir\n0.073195 0.285858 0.941304 O\n0.785857 0.573196 0.441304 O\n0.558696 0.214143 0.426806 O\n0.426805 0.558697 0.214143 O\n0.214142 0.426806 0.558697 O\n0.714142 0.058698 0.926806 O\n0.926804 0.714143 0.058698 O\n0.058696 0.926806 0.714143 O\n0.441303 0.785858 0.573196 O\n0.573195 0.441304 0.785858 O\n0.941303 0.073196 0.285858 O\n0.285857 0.941304 0.073196 O\n",
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"updated_at": "2022-09-04T14:35:53.256286Z",
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{
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"structure_string": "Bi4 I4\n1.0\n4.420422 0.000000 0.000000\n-2.210211 7.022239 -2.305617\n0.000000 -0.094002 10.662660\nBi I\n4 4\ndirect\n0.175533 0.351067 0.986703 Bi\n0.797442 0.594883 0.712789 Bi\n0.202558 0.405117 0.287211 Bi\n0.824467 0.648934 0.013297 Bi\n0.456369 0.912739 0.775948 I\n0.543631 0.087262 0.224051 I\n0.861975 0.723951 0.383133 I\n0.138025 0.276049 0.616867 I\n",
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"chemical_system": "Bi-I",
"density": 6.760106637970573,
"density_atomic": 0.024240635632404497,
"volume": 330.02434925038546,
"volume_molar": 24.843163567665272,
"formula_full": "Bi4 I4",
"formula_reduced": "BiI",
"formula_anonymous": "AB",
"energy_above_hull": 0.1323347666666666,
"spacegroup": 12
}
]
}